arXiv subjects

Wei-Guo Yin

Publications and source records attributed to Wei-Guo Yin.

35 records · Page 2Linked to original sources

arXiv2012

Novel Insulating Magnetism in Vacancy-Ordered K2Fe4Se5

We unveil the novel physical origin of the insulating block checkerboard antiferromagnetism in vacancy-ordered K2Fe4Se5. Our first-principles electronic structure analysis reveals its incompatibility with a simple Fermi-surface nesting or Mott insulator scenario, and suggests the picture of coexisting itinerant and localized electronic states. Consistently, we demonstrate that it can be unified with the metallic collinear or bicollinear antiferromagnetism of the vacancy-free parent compounds LaOFeAs, BaFe2As2, or FeTe in the spin-fermion model. These results indicate that the blocking effects of Hund's rule coupling and the resulting electron correlation are crucial to the electronic and magnetic structures of iron-based superconductors.

cond-mat.supr-con↗

arXiv2011

One-Fe versus Two-Fe Brillouin Zone of Fe-Based Superconductors: Creation of the Electron Pockets via Translational Symmetry Breaking

We investigate the physical effects of translational symmetry breaking in Fe-based high-temperature superconductors due to alternating anion positions. In the representative parent compounds, including the newly discovered Fe-vacancy-ordered $\mathrm{K_{0.8}Fe_{1.6}Se_2}$, an unusual change of orbital character is found across the one-Fe Brillouin zone upon unfolding the first-principles band structure and Fermi surfaces, suggesting that covering a larger one-Fe Brillouin zone is necessary in experiments. Most significantly, the electron pockets (critical to the magnetism and superconductivity) are found only created with the broken symmetry, advocating strongly its full inclusion in future studies, particularly on the debated nodal structures of the superconducting order parameter.

cond-mat.supr-con↗

arXiv2010

Unified Picture for Magnetic Correlations in Iron-Based Superconductors

The varying metallic antiferromagnetic correlations observed in iron-based superconductors are unified in a model consisting of both itinerant electrons and localized spins. The decisive factor is found to be the sensitive competition between the superexchange antiferromagnetism and the orbital-degenerate double-exchange ferromagnetism. Our results reveal the crucial role of Hund's rule coupling for the strongly correlated nature of the system and suggest that the iron-based superconductors are closer kin to manganites than cuprates in terms of their diverse magnetism and incoherent normal-state electron transport. This unified picture would be instrumental for exploring other exotic properties and the mechanism of superconductivity in this new class of superconductors.

cond-mat.supr-con↗

arXiv2010

Charge Ordering in Half-Doped Manganites: Weak Charge Disproportion and Leading Mechanisms

The apparent contradiction between the recently observed weak charge disproportion and the traditional Mn$^{3+}$/Mn$^{4+}$ picture of the charge-orbital orders in half-doped manganites is resolved by a novel Wannier states analysis of the LDA$+U$ electronic structure. Strong electron itinerancy in this charge-transfer system significantly delocalizes the occupied low-energy "Mn$^{3+}$" Wannier states such that charge leaks into the "Mn$^{4+}$"-sites. Furthermore, the leading mechanisms of the charge order are quantified via our first-principles derivation of the low-energy effective Hamiltonian. The electron-electron interaction is found to play a role as important as the electron-lattice interaction. \ignore{A general picture of doped holes in strongly correlated charge-transfer systems is presented and applied to the study of charge order in half-doped manganites, using a novel Wannier states analysis of the LDA$+U$ electronic structure. While residing primarily in the oxygen atoms, the doped holes form additional effective $e_g$ orbitals at the low-energy scale, leading to an effective Mn$^{3+}$/Mn$^{4+}$ valence picture that enables weak charge disproportion, resolving the current serious contradictions between the recent experimental observations of charge distribution and traditional models. Furthermore, the leading mechanisms of the observed charge order are quantified via our first-principles derivation of the low-energy effective Hamiltonian

cond-mat.str-el↗

arXiv2009

Ferro-Orbital Order and Strong Magnetic Anisotropy in the Parent Compounds of Iron-Pnictide Superconductors

The puzzling nature of magnetic and lattice phase transitions of iron pnictides is investigated via a first-principles Wannier function analysis of representative parent compound LaOFeAs. A rare ferro-orbital ordering is found to give rise to the recently observed highly anisotropic magnetic coupling, and drive the phase transitions--without resorting to widely employed frustration or nesting picture. The revealed necessity of the additional orbital physics leads to a correlated electronic structure fundamentally distinct from that of the cuprates. In particular, the strong coupling to the magnons advocates active roles of light orbitons in spin dynamics and electron pairing in iron pnictides.

cond-mat.supr-con↗

arXiv2009

Flavor-twisted boundary condition for simulations of quantum many-body systems

We present an approximative simulation method for quantum many-body systems based on coarse graining the space of the momentum transferred between interacting particles, which leads to effective Hamiltonians of reduced size with the flavor-twisted boundary condition. A rapid, accurate, and fast convergent computation of the ground-state energy is demonstrated on the spin-1/2 quantum antiferromagnet of any dimension by employing only two sites. The method is expected to be useful for future simulations and quick estimates on other strongly correlated systems.

cond-mat.str-el↗

arXiv2007

Tuning Hole Mobility, Concentration, and Repulsion in High-$T_c$ Cuprates via Apical Atoms

Using a newly developed first-principles Wannier-states approach that takes into account large on-site Coulomb repulsion, we derive the effective low-energy interacting Hamiltonians for several prototypical high-$T_c$ superconducting cuprates. The material dependence is found to originate primarily from the different energy of the apical atom $p_z$ state. Specifically, the general properties of the low-energy hole state, namely the Zhang-Rice singlet, are significantly modified by a triplet state associated with this $p_z$ state, via additional intra-sublattice hoppings, nearest-neighbor "super-repulsion", and other microscopic many-body processes. Possible implications on modulation of $T_c$, local superconducting gaps, charge distribution, hole mobility, electron-phonon interaction, and multi-layer effects are discussed.

cond-mat.str-el↗

arXiv2006

Orbital ordering in LaMnO$_3$: Electron-electron versus electron-lattice interactions

The relative importance of electron-lattice (e-l) and electron-electron (e-e) interactions in ordering orbitals in LaMnO$_3$ is systematically examined within the LDA+$U$ approximation of density functional theory. A realistic effective Hamiltonian is derived from novel Wannier functions analysis of the electronic structure. Surprisingly, e-l interaction ($\simeq 0.9$ eV) alone is found insufficient to stabilize the orbital ordered state. On the other hand, e-e interaction ($\simeq 1.7$ eV) not only induces orbital ordering, but also greatly facilitates the Jahn-Teller distortion via enhanced localization. Further experimental means to quantify the competition between these two mechanisms are proposed.

cond-mat.str-el↗

arXiv2005

Coexistence of gapless excitations and commensurate charge-density wave in the 2H-transition metal dichalcogenides

An unexpected feature common to 2H-transition metal dichalcogenides (2H-TMDs) is revealed with first-principles Wannier functions analysis of the electronic structure of the prototype 2H-TaSe2: The low-energy Ta \red{``$5d_{z^2}$''} bands governing the physics of charge-density wave (CDW) is dominated by hopping between next-nearest neighbors. With this motivation we develop a minimal effective model for the CDW formation, in which the unusual form of the hopping leads to an approximate decoupling of the three sublattices. In the CDW phase one sublattice remains undistorted, leaving the bands associated with it ungapped everywhere in the Fermi surface, resolving the long-standing puzzle of coexistence of gapless excitations and commensurate CDW in the 2H-TMDs.

cond-mat.str-el↗

arXiv2005

Electronic Mechanism for the Coexistence of Ferroelectricity and Ferromagnetism

We study the strong coupling limit of a two-band Hubbard Hamiltonian that also includes an inter-orbital on-site repulsive interaction $U_{ab}$. When the two bands have opposite parity and are quarter filled, we prove that the ground state is simultaneously ferromagnetic and ferroelectric for infinite intra-orbital Coulomb interactions $U_{aa}$ and $U_{bb}$. We also show that this coexistence leads to a singular magnetoelectric effect.

cond-mat.str-el↗

arXiv2003

Molecular dynamics simulation of the order-disorder phase transition in solid NaNO$_2$

We present molecular dynamics simulations of solid NaNO$_2$ using pair potentials with the rigid-ion model. The crystal potential surface is calculated by using an \emph{a priori} method which integrates the \emph{ab initio} calculations with the Gordon-Kim electron gas theory. This approach is carefully examined by using different population analysis methods and comparing the intermolecular interactions resulting from this approach with those from the \emph{ab initio} Hartree-Fock calculations. Our numerics shows that the ferroelectric-paraelectric phase transition in solid NaNO$_2$ is triggered by rotation of the nitrite ions around the crystallographical c axis, in agreement with recent X-ray experiments [Gohda \textit{et al.}, Phys. Rev. B \textbf{63}, 14101 (2000)]. The crystal-field effects on the nitrite ion are also addressed. Remarkable internal charge-transfer effect is found.

cond-mat.mtrl-sci↗

arXiv2003

Photoemission spectra of a two-dimensional S=1/2 quantum antiferromagnet in magnetic fields: a theoretical study

We calculate the angular resolved photoemission spectra (ARPES) of a spin-1/2 Heisenberg antiferromagnet as a function of magnetic fields using both the exact diagonalization method and self-consistent Born approximation. Below the saturation field $B_C$, strong scattering between spin waves and a hole, created by photoemission of an electron, significantly narrows the quasiparticle band that is characterized by the lowering of the quasiparticle energy at $(π,π)$ with increasing field. Accordingly, in ARPES the quasiparticle peak gets shaper near $(π,π)$ and broader elsewhere. Furthermore, we observe that an anomalous extended van Hove region (EVHR) around $(π,π)$ appears in a half saturation field, while EVHRs around $(π,0)$ and $(0,π)$ in zero field gradually disappear with increasing field.

cond-mat.str-el↗

arXiv2003

Spectral functions of the Falicov-Kimball model with electronic ferroelectricity

We calculate the angular resolved photoemission spectrum of the Falicov-Kimball model with electronic ferroelectricity where $d$- and $f$-electrons have different hoppings. In mix-valence regimes, the presence of strong scattering processes between $d$-$f$ excitons and a hole, created by emission of an electron, leads to the formation of pseudospin polarons and novel electronic structures with bandwidth scaling with that of $d$-$f$ excitons. Especially, in the two-dimensional case, we find that flat regions exist near the bottom of the quasiparticle band in a wide range of the $d$- and $f$-level energy difference.

cond-mat.str-el↗

arXiv2001

Single hole motion in LaMnO$_3$

We study single hole motion in LaMnO$_3$ using the classical approximation for JT lattice distortions, a modified Lang-Firsov approximation for dynamical breathing-mode phonons, and the self-consistent Born approximation (verified by exact diagonalization) for hole-orbital-excitation scattering. We show that in the realistic parameter space for LaMnO$_3$, quantum effects of electron-phonon interaction are small. The quasiparticle bandwidth $W \simeq 2.2J$ in the purely orbital t-J model. It is strikingly broadened to be of order $t$ by strong static Jahn-Teller lattice distortions even when the polaronic band narrowing is taken into account.

cond-mat.str-el↗

arXiv2001

Rapid algorithm for identifying backbones in the two-dimensional percolation model

We present a rapid algorithm for identifying the current-carrying backbone in the percolation model. It applies to general two-dimensional graphs with open boundary conditions. Complemented by the modified Hoshen-Kopelman cluster labeling algorithm, our algorithm identifies dangling parts using their local properties. For planar graphs, it finds the backbone almost four times as fast as Tarjan's depth-first-search algorithm, and uses the memory of the same size as the modified Hoshen-Kopelman algorithm. Comparison with other algorithms for backbone identification is addressed.

cond-mat.dis-nn↗

arXiv2000

Hole spectral functions of LaMnO3

By use of the orbital t-J model, we calculate the photoemission spectra of LaMnO3 using the exact diagonalization technique, and interpret our numerics quite well in the orbital-polaron scenario where the scattering between holes and orbital excitations is treated within the self-consistent Born approximation. The quasiparticle bandwidth is found to be of the order of J and t in the purely Coulombic and Jahn-Teller phononic model, respectively. We suggest that angle-resolved photoemission spectroscopy experiments allow one to distinguish between the orbital-polaron scenario and the Jahn-Teller polaron scenario.

cond-mat.str-el↗

arXiv1999

Impurity effects on the spin excitation spectra in a d-wave superconductor

The effects of nonmagnetic impurity on the spin excitation spectra in a $d_{x^2-y^2}$-wave superconductor are examined, using the self-consistent $t$-matrix approximation. It is shown that the impurity self-energy acts to shift the position of the resonance peak to low frequencies and broaden the peak. While the impurity vertex correction causes a broad spectral weight in the spin gap at the impurity concentrations where no clear resonance peak is observed. The gaplike feature still remains in low frequency region upon the introduction of impurities. Incorporating these two effects, we find that the result is in qualitative agreement with experiments on YBa_{2}(Cu_{1-x}Zn_{x})_{3}O_{6+y}.

cond-mat.supr-con↗